CID 15256966

128486-09-9

Structural Information

Molecular Formula
C10H9ClO2
SMILES
CC(=O)CC(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C10H9ClO2/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6H,5H2,1H3
InChIKey
NAVKHJDRCGTULV-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

196.02911 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.036386 137.2
[M+Na]+ 219.018328 146.0
[M-H]- 195.021834 141.1
[M+NH4]+ 214.062933 157.5
[M+K]+ 234.992268 142.6
[M+H-H2O]+ 179.026370 132.7
[M+HCOO]- 241.027311 155.9
[M+CH3COO]- 255.042961 183.3
[M+Na-2H]- 217.003776 141.5
[M]+ 196.02856142 140.2
[M]- 196.02965858 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe